4-methylpiperazine-2-carbonitrile

• ChemBase ID: 275053
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: N#CC1NCCN(C1)C
• Canonical SMILES: CN1CC(NCC1)C#N
• InChI: InChI=1S/C6H11N3/c1-9-3-2-8-6(4-7)5-9/h6,8H,2-3,5H2,1H3
• InChIKey: CWQHAFKSCIBIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-2-carbonitrile
• IUPAC Traditional name: 4-methylpiperazine-2-carbonitrile
• Synonyms: 4-methylpiperazine-2-carbonitrile

Database IDs

• MDL Number: MFCD19982344
• PubChem SID: 164330963
• PubChem CID: 21300030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5268592
• LogD (pH = 7.4): -0.6371011
• Log P: -0.5978704
• Molar Refractivity: 35.5527 cm^3
• Polarizability: 13.946965 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.982

Product Information

• Purity: 95%